1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea

C17H22N2O2S — CID 3523210

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
SMILESS=C(NCCC1=CCCCC1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H22N2O2S/c22-17(18-9-8-13-4-2-1-3-5-13)19-14-6-7-15-16(12-14)21-11-10-20-15/h4,6-7,12H,1-3,5,8-11H2,(H2,18,19,22)
InChIKeyYVONOGXGZNIJBK-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.63
Rot. Bonds4

About 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea

1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea (PubChem CID 3523210) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
PubChem CID3523210
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
SMILESS=C(NCCC1=CCCCC1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H22N2O2S/c22-17(18-9-8-13-4-2-1-3-5-13)19-14-6-7-15-16(12-14)21-11-10-20-15/h4,6-7,12H,1-3,5,8-11H2,(H2,18,19,22)
InChIKeyYVONOGXGZNIJBK-UHFFFAOYSA-N
XLogP3.63
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 2917290
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 5159776
1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 970844
1-[2-(3,4-dichlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 5224260
1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea
CID 3929171
N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109227480
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 2140693
1-[2-(cyclohexen-1-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine
CID 111209446
1-(4-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea
CID 8768401
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 109152763
methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate
CID 726367
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100602132

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea (CID 3523210) is 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea is S=C(NCCC1=CCCCC1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The InChIKey is YVONOGXGZNIJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c22-17(18-9-8-13-4-2-1-3-5-13)19-14-6-7-15-16(12-14)21-11-10-20-15/h4,6-7,12H,1-3,5,8-11H2,(H2,18,19,22).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea has a molecular weight of 318.44 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea is sourced from PubChem (CID 3523210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).